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add write_data support for class2 dihedrals

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Axel Kohlmeyer
2013-07-12 12:06:12 +02:00
parent 185666821f
commit 45fa3a0ebd
2 changed files with 44 additions and 1 deletions
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44
src/CLASS2/dihedral_class2.cpp
View File

@ -37,7 +37,10 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
DihedralClass2::DihedralClass2(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralClass2::DihedralClass2(LAMMPS *lmp) : Dihedral(lmp)
{
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -913,3 +916,42 @@ void DihedralClass2::read_restart(FILE *fp)
for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void DihedralClass2::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n",
i,k1[i],phi1[i],k2[i],phi2[i],k3[i],phi3[i]);
fprintf(fp,"\nAngleAngleTorsion Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g\n",i,aat_k[i],
aat_theta0_1[i]*180.0/MY_PI,aat_theta0_2[i]*180.0/MY_PI);
fprintf(fp,"\nEndBondTorsion Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g %g %g\n",i,
ebt_f1_1[i],ebt_f2_1[i],ebt_f3_1[i],
ebt_f1_2[i],ebt_f2_2[i],ebt_f3_2[i],
ebt_r0_1[i],ebt_r0_2[i]);
fprintf(fp,"\nMiddleBondTorsion Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g\n",i,mbt_f1[i],mbt_f2[i],mbt_f3[i],mbt_r0[i]);
fprintf(fp,"\nBondBond13 Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g\n",i,bb13t_k[i],bb13t_r10[i],bb13t_r30[i]);
fprintf(fp,"\nAngleTorsion Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g %g %g\n",i,
at_f1_1[i],at_f2_1[i],at_f3_1[i],
at_f1_2[i],at_f2_2[i],at_f3_2[i],
at_theta0_1[i]*180.0/MY_PI,at_theta0_2[i]*180.0/MY_PI);
}

1
src/CLASS2/dihedral_class2.h
View File

@ -33,6 +33,7 @@ class DihedralClass2 : public Dihedral {
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
protected:
double *k1,*k2,*k3;